Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.jallcom.2011.03.177
Title: Phase stability of magnesium-rare earth binary systems from first-principles calculations
Authors: Tao, X.
Ouyang, Y.
Liu, H.
Feng, Y. 
Du, Y.
He, Y.
Jin, Z.
Keywords: Electronic structure
First-principles
Mg-RE alloys
Thermodynamic property
Issue Date: 16-Jun-2011
Citation: Tao, X., Ouyang, Y., Liu, H., Feng, Y., Du, Y., He, Y., Jin, Z. (2011-06-16). Phase stability of magnesium-rare earth binary systems from first-principles calculations. Journal of Alloys and Compounds 509 (24) : 6899-6907. ScholarBank@NUS Repository. https://doi.org/10.1016/j.jallcom.2011.03.177
Abstract: The comprehensive investigation to cohesive properties of 344 intermetallic compounds in 17 Mg-RE (RE = Sc, Y, and Lanthanide elements) binary system has been carried out systematically in the framework of density-functional theory (DFT) type first-principles with the generalized gradient approximation (GGA). The calculated properties at present work; including total energy, enthalpy of formation, equilibrium volume, bulk modulus, and electronic structure, was consistent with the experimental data. It was convinced that both D0 3-Mg3RE and B2-MgRE were stable compounds in Mg-RE systems except Mg3Eu, Mg3Yb and Mg3Lu in Mg 3RE series and MgYb for B2-MgRE branch extracting from calculated results. © 2011 Elsevier B.V. All rights reserved.
Source Title: Journal of Alloys and Compounds
URI: http://scholarbank.nus.edu.sg/handle/10635/97519
ISSN: 09258388
DOI: 10.1016/j.jallcom.2011.03.177
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